Ab-initio investigation of Ni(Fe)/ZrO2(0Â 0Â 1) and Ni-Fe/ZrO2(0Â 0Â 1) interfaces

The atomic and electronic structures of Me/ZrO2(0 0 1) interfaces, where Me is Ni, Fe or a Ni-Fe alloy, are investigated by the plane wave pseudopotential method within density-functional theory. The work of separation of metal films from oxide substrate for the O- and Zr-terminated Me/ZrO2(0 0 1) interfaces is calculated. High adhesion at both Me/(ZrO2)O and Me/(ZrO2)Zr interfaces is found. The effect of oxygen vacancies on the adhesion at the metal-ceramic interfaces is also investigated. It is shown that Ni(Fe)-O interaction at the O-terminated interface weakens in the presence of interfacial oxygen vacancies. At interfaces with Ni-Fe alloys the adhesion depends strongly on the composition of the interfacial layers and their magnetic properties.